Molecule

ID:94376

General Information
Structure
MolImage
Molecular Formula
C₈H₆BF₃KNO₄
Molecular Mass
287.0420496
Exact Mass
286.99790442
Charge
0
InChI
InChI=1S/C8H6BF3NO4.K/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)13(15)16;/h2-4H,1H3;/q-1;+1
InChIKey
JIKFIMLHTHLRJE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc(c1)[B-](F)(F)F)[N+](=O)[O-].[K+]
Isomeric Smiles
[K+].[B-](c1cc(cc(c1)[N+](=O)[O-])C(=O)OC)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2309
LogD (pH = 7.4)
2.2309
Log P
2.2309
Molar Refractivity
48.324
Polarizability
18.56788
Polar Surface Area
69.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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